GENERAL INFO

Title: Omethoate_CONF42_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381926
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO4PS
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 P2 2.072511
S1 C8 1.826551
P2 O3 1.587214
P2 O4 1.594343
P2 O5 1.480575
O3 C10 1.437529
O4 C11 1.433843
O6 C9 1.227273
N7 C12 1.444420
N7 H15 1.007759
N7 C9 1.333144
C8 H14 1.092099
C8 H13 1.087578
C8 C9 1.516350
C10 H18 1.089081
C10 H17 1.088048
C10 H16 1.086394
C11 H19 1.088998
C11 H20 1.086111
C11 H21 1.090944
C12 H22 1.091322
C12 H23 1.085757
C12 H24 1.088793

Solvation input

CPCM Dielectric -0.04689500Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1293.17609052 Eh
Nuclear Repulsion 1065.04880672 Eh
Electronic Energy -2358.22489724 Eh
One Electron Energy -3898.06446498 Eh
Two Electron Energy 1539.83956775 Eh
Potential Energy -2582.52825227 Eh
Kinetic Energy 1289.35216175 Eh
Virial Ratio 2.00296578
Dispersion correction -0.010705267 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.59662 5.22902 -1.36760
y 0.53411 -1.63859 -1.10448
z -7.18023 6.97936 -0.20087
μ [Debye] 4.49729

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.17609052 Eh
Final Single Point Energy -1293.18679579
CPCM Dielectric -0.046895 Eh
Nuclear Repulsion 1065.04880672 Eh
Dispersion correction -0.010705267 Eh

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